GENERAL INFO

Title: 000221032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Br2O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -751.696115194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5452 1.1108 1.6830 3.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4247 -132.1595 -125.3036 -12.6991 -9.7270 7.5688

JOB |

Energies

Energy Value Units
SCF Done: -751.696084097 Eh
Zero-point correction 0.174615 Eh
Thermal correction to Energy 0.190574 Eh
Thermal correction to Enthalpy 0.191519 Eh
Thermal correction to Gibbs Free Energy 0.128419 Eh
Sum of electronic and zero-point Energies -751.521469 Eh
Sum of electronic and thermal Energies -751.505510 Eh
Sum of electronic and thermal Enthalpies -751.504565 Eh
Sum of electronic and thermal Free Energies -751.567666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4506 0.8238 1.9646 3.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6754 -132.0629 -120.8566 -14.7268 -12.7521 7.7446

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